3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide

C20H17N3O3S2 — CID 100740545

IUPAC3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
SMILESO=c1sc2cc(S(=O)(=O)NCc3ccccn3)ccc2n1Cc1ccccc1
InChIInChI=1S/C20H17N3O3S2/c24-20-23(14-15-6-2-1-3-7-15)18-10-9-17(12-19(18)27-20)28(25,26)22-13-16-8-4-5-11-21-16/h1-12,22H,13-14H2
InChIKeyUWPGYHNIDVBVMD-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.98
Rot. Bonds6

About 3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide

3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 100740545) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID100740545
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
SMILESO=c1sc2cc(S(=O)(=O)NCc3ccccn3)ccc2n1Cc1ccccc1
InChIInChI=1S/C20H17N3O3S2/c24-20-23(14-15-6-2-1-3-7-15)18-10-9-17(12-19(18)27-20)28(25,26)22-13-16-8-4-5-11-21-16/h1-12,22H,13-14H2
InChIKeyUWPGYHNIDVBVMD-UHFFFAOYSA-N
XLogP2.98
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100754606
3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide
CID 100744176
3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743704
3-benzyl-2-oxo-N-pyridin-3-yl-1,3-benzothiazole-6-sulfonamide
CID 100740511
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100744013
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743809
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100739899
3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100740079
3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100742123

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide (CID 100740545) is 3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)NCc3ccccn3)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is UWPGYHNIDVBVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c24-20-23(14-15-6-2-1-3-7-15)18-10-9-17(12-19(18)27-20)28(25,26)22-13-16-8-4-5-11-21-16/h1-12,22H,13-14H2.
What are the key properties of 3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 411.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100740545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).